MMsINC Database Search


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MMsINC code: MMs00632819

Type: Neutral
Formula: C₁₄H₁₀ClFO₂

SMILES:

Clc1cc(ccc1OCc1ccccc1F)C=O

InChI:

InChI=1/C14H10ClFO2/c15-12-7-10(8-17)5-6-14(12)18-9-11-3-1-2-4-13(11)16/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4781 kcal/mol

Physical Properties
Molecular Weight: 264.683 g/mol	logS: -4.23854	SlogP: 4.137	Reactive groups: 1

Topological Properties
Globularity: 0.00428566	Sterimol/B1: 2.37169	Sterimol/B2: 2.37842	Sterimol/B3: 3.65669
Sterimol/B4: 5.47547	Sterimol/L: 15.4982

Surface and Volume Properties
Accessible surface: 470.195	Positive charged surface: 219.714	Negative charged surface: 250.481	Volume: 234.625
Hydrophobic surface: 401.246	Hydrophilic surface: 68.949

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.